1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone

C22H13F5N2O4S — CID 161326533

IUPAC1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)(F)F)c3)c2c1)c1c(F)cccc1F
InChIInChI=1S/C22H13F5N2O4S/c23-17-5-2-6-18(24)21(17)20(30)10-13-7-8-14-12-28-29(19(14)9-13)34(31,32)16-4-1-3-15(11-16)33-22(25,26)27/h1-9,11-12H,10H2
InChIKeyVKVRNMWDADAXEQ-UHFFFAOYSA-N
MW496.41 g/mol
LogP4.88
Rot. Bonds6

About 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone

1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone (PubChem CID 161326533) has the molecular formula C22H13F5N2O4S and a molecular weight of 496.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
PubChem CID161326533
Molecular FormulaC22H13F5N2O4S
Molecular Weight496.41 g/mol
Exact Mass496.05
IUPAC Name1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)(F)F)c3)c2c1)c1c(F)cccc1F
InChIInChI=1S/C22H13F5N2O4S/c23-17-5-2-6-18(24)21(17)20(30)10-13-7-8-14-12-28-29(19(14)9-13)34(31,32)16-4-1-3-15(11-16)33-22(25,26)27/h1-9,11-12H,10H2
InChIKeyVKVRNMWDADAXEQ-UHFFFAOYSA-N
XLogP4.88
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone (CID 161326533) is 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone is O=C(Cc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)(F)F)c3)c2c1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone?
The InChIKey is VKVRNMWDADAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O4S/c23-17-5-2-6-18(24)21(17)20(30)10-13-7-8-14-12-28-29(19(14)9-13)34(31,32)16-4-1-3-15(11-16)33-22(25,26)27/h1-9,11-12H,10H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone?
1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone has a molecular weight of 496.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone is sourced from PubChem (CID 161326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).